@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447379 59 63 1 SMALL USER_CHARGES @ATOM 1 O1 8.4354 -4.0358 4.7388 O.2 1 noname -0.2791 2 C1 7.1854 -4.1207 4.6829 C.2 1 noname 0.0927 3 N1 6.5714 -4.9407 3.7539 N.3 1 noname -0.1222 4 C2 6.4794 -3.3507 5.5819 C.2 1 noname 0.0383 5 C3 7.2673 -5.6176 2.7700 C.2 1 noname 0.0250 6 C4 5.1614 -5.2316 3.8300 C.3 1 noname 0.0353 7 C5 6.9164 -3.0857 6.8179 C.2 1 noname -0.0288 8 C6 6.8093 -6.9005 2.3811 C.2 1 noname 0.0523 9 C7 8.3812 -5.0686 2.0931 C.2 1 noname 0.0179 10 C8 5.0074 -6.7545 3.9850 C.3 1 noname 0.0671 11 C9 6.1633 -2.2587 7.7259 C.3 1 noname 0.0170 12 O2 5.6703 -7.4314 2.9121 O.3 1 noname -0.2636 13 C10 7.4742 -7.6294 1.3831 C.2 1 noname 0.0348 14 C11 9.0592 -5.7935 1.0901 C.2 1 noname -0.0129 15 N2 6.9563 -1.0857 8.1489 N.3 1 noname -0.2950 16 C12 8.5981 -7.0854 0.7412 C.2 1 noname 0.0544 17 C13 10.1871 -5.3015 0.3962 C.2 1 noname 0.0442 18 C14 6.2503 -0.3837 9.2409 C.3 1 noname 0.0222 19 C15 7.1722 -0.1496 7.0220 C.3 1 noname 0.0222 20 N3 9.2241 -7.7993 -0.2236 N.2 1 noname -0.2502 21 N4 10.7580 -6.0764 -0.5626 N.2 1 noname -0.2406 22 N5 10.6790 -4.0625 0.6793 N.3 1 noname 0.0056 23 C16 7.0722 0.8262 9.7079 C.3 1 noname 0.0595 24 C17 7.9911 1.0592 7.4940 C.3 1 noname 0.0595 25 C18 10.2990 -7.3083 -0.8785 C.2 1 noname 0.0481 26 C19 11.7449 -3.4554 0.0953 C.2 1 noname -0.0259 27 O3 7.3331 1.6793 8.5960 O.3 1 noname -0.3786 28 C20 12.9659 -4.1174 -0.1585 C.2 1 noname -0.0384 29 C21 11.6279 -2.0875 -0.2135 C.2 1 noname -0.0631 30 C22 14.0488 -3.4264 -0.7425 C.2 1 noname -0.0250 31 C23 12.7028 -1.3934 -0.7935 C.2 1 noname -0.0573 32 C24 15.1697 -4.0443 -0.9804 C.1 1 noname -0.0565 33 C25 13.9098 -2.0604 -1.0604 C.2 1 noname -0.0628 34 C26 16.1976 -4.6112 -1.1994 C.1 1 noname -0.0934 35 H1 5.6124 -2.9667 5.2949 H 1 noname 0.0672 36 H2 4.6684 -4.9106 2.9111 H 1 noname 0.0464 37 H3 4.6544 -4.7626 4.6720 H 1 noname 0.0464 38 H4 7.7823 -3.4567 7.1299 H 1 noname 0.0591 39 H5 8.6962 -4.1296 2.3351 H 1 noname 0.0648 40 H6 5.4523 -7.0634 4.9330 H 1 noname 0.0585 41 H7 3.9514 -7.0225 3.9861 H 1 noname 0.0585 42 H8 5.2253 -1.9277 7.2729 H 1 noname 0.0475 43 H9 5.9263 -2.8646 8.6019 H 1 noname 0.0475 44 H10 7.1292 -8.5513 1.1132 H 1 noname 0.0673 45 H11 5.2723 -0.0406 8.8990 H 1 noname 0.0454 46 H12 6.1142 -1.0596 10.0869 H 1 noname 0.0454 47 H13 7.7221 -0.6456 6.2221 H 1 noname 0.0454 48 H14 6.2132 0.1973 6.6321 H 1 noname 0.0454 49 H15 10.1930 -3.5394 1.3343 H 1 noname 0.1357 50 H16 6.5131 1.3783 10.4639 H 1 noname 0.0579 51 H17 8.0151 0.4843 10.1370 H 1 noname 0.0579 52 H18 8.0871 1.7773 6.6791 H 1 noname 0.0579 53 H19 8.9851 0.7293 7.7991 H 1 noname 0.0579 54 H20 10.7579 -7.8592 -1.6034 H 1 noname 0.1062 55 H21 13.0618 -5.1043 0.0894 H 1 noname 0.0652 56 H22 10.7569 -1.5924 -0.0205 H 1 noname 0.0639 57 H23 12.6068 -0.4034 -1.0204 H 1 noname 0.0623 58 H24 14.6827 -1.5403 -1.4834 H 1 noname 0.0635 59 H25 16.9906 -5.0491 -1.3684 H 1 noname 0.1241 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 35 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 36 1 12 6 37 1 13 7 11 1 14 7 38 1 15 8 12 1 16 8 13 2 17 9 14 1 18 9 39 1 19 10 12 1 20 10 40 1 21 10 41 1 22 11 15 1 23 11 42 1 24 11 43 1 25 13 16 1 26 13 44 1 27 14 17 2 28 14 16 1 29 15 18 1 30 15 19 1 31 16 20 2 32 17 21 1 33 17 22 1 34 18 23 1 35 18 45 1 36 18 46 1 37 19 24 1 38 19 47 1 39 19 48 1 40 20 25 1 41 21 25 2 42 22 26 1 43 22 49 1 44 23 27 1 45 23 50 1 46 23 51 1 47 24 27 1 48 24 52 1 49 24 53 1 50 25 54 1 51 26 28 2 52 26 29 1 53 28 30 1 54 28 55 1 55 29 31 2 56 29 56 1 57 30 32 1 58 30 33 2 59 31 33 1 60 31 57 1 61 32 34 3 62 33 58 1 63 34 59 1 @SUBSTRUCTURE 1 noname 1